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BioLiP

PDB CCD ID: B52
Number of entries in BioLiP: 2
Chemical formula: C10 H11 N5 O4
InChI: InChI=1S/C10H11N5O4/c1-3(9(18)19)5-6(16)4-7(15(2)14-5)12-10(11)13-8(4)17/h3H,1-2H3,(H,18,19)(H3,11,12,13,17)/t3-/m1/s1
InChIKey: XUKTUWRGSZSUGO-GSVOUGTGSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C
CACTVS 3.341C[CH](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
CACTVS 3.341C[C@@H](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
OpenEye OEToolkits 1.5.0C[C@H](C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O
OpenEye OEToolkits 1.5.0CC(C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O
Name:(2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
ZINC: ZINC000039233407
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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